SCHEMBL20181242

SCHEMBL20181242

C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1N

nearest known ligand 0.47

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CTSS P25774 15/20 0.47
▸ CTSK P43235 14/20 0.47
▸ CTSL P07711 3/20 0.46
▸ CTSB P07858 3/20 0.46
▸ AAK1 Q2M2I8 1/20 0.41
▸ AKT1 P31749 1/20 0.41
▸ MAPT P10636 1/20 0.41

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL21442831 1.00 CTSS (0.47) CTSSCTSKCTSLCTSBAAK1
SCHEMBL21442772 0.83 CTSS (0.44) CTSSCTSKCTSLCTSB
SCHEMBL20181217 0.83 CTSS (0.44) CTSSCTSKCTSLCTSB
SCHEMBL20164194 0.83 ALDH1A1 (0.42) —
SCHEMBL20181226 0.82 AAK1 (0.55) CTSSCTSKCTSLCTSBAAK1
SCHEMBL21442822 0.82 CTSS (0.43) CTSSCTSKCTSLCTSBAAK1
SCHEMBL20181458 0.82 CTSS (0.43) CTSSCTSKCTSLCTSBAAK1
SCHEMBL20181312 0.80 AAK1 (0.44) CTSSCTSKCTSLCTSBAAK1
SCHEMBL21442814 0.80 AAK1 (0.44) CTSSCTSKCTSLCTSBAAK1
SCHEMBL2061998 0.78 KCNA5 (0.54) CTSSCTSK

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-3310777-B1 DIAMIDE MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2019-10-09 — — EP disclosed
US-20180141932-A1 DIAMIDE MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-05-24 — — US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20180141932-A1 DIAMIDE MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 CTSS 237/4885CTSK 86/4885CTSL 344/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.

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